2,7-diiodo-1,8-dinitrooctane

C8H14I2N2O4 — CID 71391735

IUPAC2,7-diiodo-1,8-dinitrooctane
SMILESO=[N+]([O-])CC(I)CCCCC(I)C[N+](=O)[O-]
InChIInChI=1S/C8H14I2N2O4/c9-7(5-11(13)14)3-1-2-4-8(10)6-12(15)16/h7-8H,1-6H2
InChIKeyOFCQZRLGIAYOHS-UHFFFAOYSA-N
MW456.02 g/mol
LogP2.71
Rot. Bonds9

About 2,7-diiodo-1,8-dinitrooctane

2,7-diiodo-1,8-dinitrooctane (PubChem CID 71391735) has the molecular formula C8H14I2N2O4 and a molecular weight of 456.02 g/mol. Its IUPAC name is 2,7-diiodo-1,8-dinitrooctane.

Molecular Properties

Compound Name2,7-diiodo-1,8-dinitrooctane
PubChem CID71391735
Molecular FormulaC8H14I2N2O4
Molecular Weight456.02 g/mol
Exact Mass455.90
IUPAC Name2,7-diiodo-1,8-dinitrooctane
SMILESO=[N+]([O-])CC(I)CCCCC(I)C[N+](=O)[O-]
InChIInChI=1S/C8H14I2N2O4/c9-7(5-11(13)14)3-1-2-4-8(10)6-12(15)16/h7-8H,1-6H2
InChIKeyOFCQZRLGIAYOHS-UHFFFAOYSA-N
XLogP2.71
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.02
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,7-diiodo-1,8-dinitrooctane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-diiodo-1,8-dinitrooctane?
The IUPAC name of 2,7-diiodo-1,8-dinitrooctane (CID 71391735) is 2,7-diiodo-1,8-dinitrooctane.
What is the SMILES notation for 2,7-diiodo-1,8-dinitrooctane?
The canonical SMILES for 2,7-diiodo-1,8-dinitrooctane is O=[N+]([O-])CC(I)CCCCC(I)C[N+](=O)[O-].
What is the InChIKey of 2,7-diiodo-1,8-dinitrooctane?
The InChIKey is OFCQZRLGIAYOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14I2N2O4/c9-7(5-11(13)14)3-1-2-4-8(10)6-12(15)16/h7-8H,1-6H2.
What are the key properties of 2,7-diiodo-1,8-dinitrooctane?
2,7-diiodo-1,8-dinitrooctane has a molecular weight of 456.02 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diiodo-1,8-dinitrooctane is sourced from PubChem (CID 71391735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).